trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid

C12H21NO3 — CID 54532474

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid
SMILESCC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOC(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)16-13-8(3)6-9-10(11(14)15)12(9,4)5/h7,9-10H,6H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyYXMGJIJRBMWLCC-UWVGGRQHSA-N
MW227.30 g/mol
LogP2.53
Rot. Bonds5

About trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid (PubChem CID 54532474) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid
PubChem CID54532474
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid
SMILESCC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOC(C)C
InChIInChI=1S/C12H21NO3/c1-7(2)16-13-8(3)6-9-10(11(14)15)12(9,4)5/h7,9-10H,6H2,1-5H3,(H,14,15)/t9-,10-/m0/s1
InChIKeyYXMGJIJRBMWLCC-UWVGGRQHSA-N
XLogP2.53
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid (CID 54532474) is trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid is CC(C[C@H]1[C@@H](C(=O)O)C1(C)C)=NOC(C)C.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid?
The InChIKey is YXMGJIJRBMWLCC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(2)16-13-8(3)6-9-10(11(14)15)12(9,4)5/h7,9-10H,6H2,1-5H3,(H,14,15)/t9-,10-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-2,2-dimethyl-3-(2-propan-2-yloxyiminopropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54532474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).